Compound Detail
CHEMBL114999
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Basic Information
| ChEMBL ID | CHEMBL114999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MABXOADFGGRCQX-SJCJKPOMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
325.8
MW (Da)
3.35
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.22
IC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus (A/Puerto Rico/8/1934(H1N1)) CHEMBL612610 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus (A/Puerto Rico/8/1934(H1N1)) | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against Influenza A virus (A/Weiss/43 (H1N1)) infected in MDC... | 20494579 |
| ADMET | IC50 | = | 530.0 | nM | 6.28 | Toxicity assessed as haemolysis in chicken RBC | 20494579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12419365 | 10.1016/s0960-894x(02)00761-8 | Influenza A virus | 2 |
| 12419365 | 10.1016/s0960-894x(02)00761-8 | MDCK | 1 |
| 20494579 | 10.1016/j.bmcl.2010.04.141 | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) | 1 |
| 20494579 | 10.1016/j.bmcl.2010.04.141 | MDCK | 1 |
| 20494579 | 10.1016/j.bmcl.2010.04.141 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine